N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine

C13H20N2O2S — CID 115195897

IUPACN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-14-6-7-15-10-11-4-5-13-12(9-11)3-2-8-18(13,16)17/h4-5,9,14-15H,2-3,6-8,10H2,1H3
InChIKeyUVOSTEIPYJFWAW-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.72
Rot. Bonds5

About N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine

N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine (PubChem CID 115195897) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
PubChem CID115195897
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C13H20N2O2S/c1-14-6-7-15-10-11-4-5-13-12(9-11)3-2-8-18(13,16)17/h4-5,9,14-15H,2-3,6-8,10H2,1H3
InChIKeyUVOSTEIPYJFWAW-UHFFFAOYSA-N
XLogP0.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methylamino]acetic acid
CID 115218041
N-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)ethane-1,2-diamine
CID 115195816
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
CID 115225944
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110774306
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
CID 116932064
N-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-2-(3-methylphenyl)acetamide
CID 110787019
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
CID 115168931
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-hydrazinyl-N-methylmethanamine
CID 116961806
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-N-(3-methylbutyl)acetamide
CID 110774321
N-[(4-methylphenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766710
N-benzyl-2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774303

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine (CID 115195897) is N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine is CNCCNCc1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is UVOSTEIPYJFWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14-6-7-15-10-11-4-5-13-12(9-11)3-2-8-18(13,16)17/h4-5,9,14-15H,2-3,6-8,10H2,1H3.
What are the key properties of N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine?
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 268.38 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 115195897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).